[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate

C29H46O6 — CID 162994100

IUPAC[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
SMILESCCCCCc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)cc(OC)c1O
InChIInChI=1S/C29H46O6/c1-5-6-10-15-25-18-23(19-28(33-4)29(25)32)16-17-26(34-21(2)30)20-27(35-22(3)31)24-13-11-8-7-9-12-14-24/h18-19,24,26-27,32H,5-17,20H2,1-4H3/t26-,27-/m1/s1
InChIKeyMBFUERCVBYFXAP-KAYWLYCHSA-N
MW490.68 g/mol
LogP6.68
Rot. Bonds13

About [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate (PubChem CID 162994100) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
PubChem CID162994100
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
SMILESCCCCCc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)cc(OC)c1O
InChIInChI=1S/C29H46O6/c1-5-6-10-15-25-18-23(19-28(33-4)29(25)32)16-17-26(34-21(2)30)20-27(35-22(3)31)24-13-11-8-7-9-12-14-24/h18-19,24,26-27,32H,5-17,20H2,1-4H3/t26-,27-/m1/s1
InChIKeyMBFUERCVBYFXAP-KAYWLYCHSA-N
XLogP6.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[5-hydroxy-1-[4-hydroxy-3-methoxy-5-[(2-oxo-5-pentylpyrrolidin-1-yl)methyl]phenyl]decan-3-yl] acetate
CID 162825983
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
CID 163151908
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
2,4-dimethoxy-6-pentylphenol
CID 13197794
2,6-dimethoxy-4-pentylphenol
CID 22625510
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate?
The IUPAC name of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate (CID 162994100) is [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate.
What is the SMILES notation for [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate?
The canonical SMILES for [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate is CCCCCc1cc(CC[C@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)cc(OC)c1O.
What is the InChIKey of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate?
The InChIKey is MBFUERCVBYFXAP-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H46O6/c1-5-6-10-15-25-18-23(19-28(33-4)29(25)32)16-17-26(34-21(2)30)20-27(35-22(3)31)24-13-11-8-7-9-12-14-24/h18-19,24,26-27,32H,5-17,20H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate?
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate has a molecular weight of 490.68 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate is sourced from PubChem (CID 162994100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).